p-Mentha-1,3,8-triene



Compound IDCDAMM00298
Common namep-Mentha-1,3,8-triene
IUPAC name1-methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
Molecular formulaC10H14

Experimental data

Retention time12.447
Adduct[M+H]+
Actual mz135.12
Theoretical mz135.117
Error24.23
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.27

Identifiers and class information

Inchi keyXNMPFDIYAMOYRM-UHFFFAOYSA-N
SmilesC=C(C1=CC=C(C)CC1)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Pedalium murex L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)6
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)1
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)2
    Molecular weight (mol_MW)134.221
    Computed dipole moment(dipole)0.795
    Total solvent accessible surface area (SASA)387.472
    Hydrophobic component of SASA (FOSA)288.478
    Hydrophilic component of SASA (FISA)0
    Pie component of the SASA (PISA)98.994
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)614.978
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)0
    Free energy of solvation of dipole (dip^2/V)0.0010271
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.902604
    Predicted polarizability in cubic angstroms (QPpolrz)18.761
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.648
    Predicted octanol/gas partition coefficient (QPlogPoct)5.101
    Predicted water/gas partition coefficient (QPlogPw)0.229
    Predicted octanol/water partition coefficient (QPlogPo/w)4.025
    Predicted aqueous solubility (QPlogS)-4.089
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.217
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.58
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
    Predicted brain/blood partition coefficient (QPlogBB)0.77
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
    Predicted skin permeability, log Kp (QPlogKp)-1.075
    PM3 calculated ionization potential (IP(ev))8.626
    PM3 calculated electron affinity (EA(eV))-0.029
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)0.361
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)0
    Number of nitrogen and oxygen atoms (#NandO)0
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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